3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide

C20H29F2N3O2 — CID 78871206

IUPAC3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCN1CCN(CCCCNC(=O)C=Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H29F2N3O2/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-19(26)10-9-17-7-3-4-8-18(17)27-20(21)22/h3-4,7-10,20H,2,5-6,11-16H2,1H3,(H,23,26)
InChIKeyXGCVCQMBJROGJM-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.84
Rot. Bonds10

About 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide (PubChem CID 78871206) has the molecular formula C20H29F2N3O2 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
PubChem CID78871206
Molecular FormulaC20H29F2N3O2
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
SMILESCCN1CCN(CCCCNC(=O)C=Cc2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H29F2N3O2/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-19(26)10-9-17-7-3-4-8-18(17)27-20(21)22/h3-4,7-10,20H,2,5-6,11-16H2,1H3,(H,23,26)
InChIKeyXGCVCQMBJROGJM-UHFFFAOYSA-N
XLogP2.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 134051873
2-[4-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134011563
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[(2R)-4-methylmorpholin-2-yl]methyl]prop-2-enamide
CID 94822453
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(E)-3-(4-chlorophenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 110440061
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
CID 78871161
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide (CID 78871206) is 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide is CCN1CCN(CCCCNC(=O)C=Cc2ccccc2OC(F)F)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
The InChIKey is XGCVCQMBJROGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O2/c1-2-24-13-15-25(16-14-24)12-6-5-11-23-19(26)10-9-17-7-3-4-8-18(17)27-20(21)22/h3-4,7-10,20H,2,5-6,11-16H2,1H3,(H,23,26).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide has a molecular weight of 381.47 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide is sourced from PubChem (CID 78871206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).